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ENAMINE-ZINC04469665

 MMsINC code: MMs01539854
Type: Neutral
Formula: C23H33N3O3
SMILES:   O=C1N(CC(=O)NC(C)c2ccc(cc2)CC(C)C)C(=O)NC12CCCCCC2
InChI:   InChI=1/C23H33N3O3/c1-16(2)14-18-8-10-19(11-9-18)17(3)24-20(27)15-26-21(28)23(25-22(26)29)12-6-4-5-7-13-23/h8-11,16-17H,4-7,12-15H2,1-3H3,(H,24,27)(H,25,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.535 g/mol  logS: -6.30811  SlogP: 3.80257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394978  Sterimol/B1: 3.14983  Sterimol/B2: 3.49558  Sterimol/B3: 4.59997
  Sterimol/B4: 5.00364  Sterimol/L: 21.9836 
 
 Surface and Volume Properties
  Accessible surface: 698.711  Positive charged surface: 469.734  Negative charged surface: 228.977  Volume: 402.75
  Hydrophobic surface: 532.595  Hydrophilic surface: 166.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.